4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one

C24H21N3O — CID 135927007

IUPAC4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3O/c1-18-22(24(28)27(26-18)21-15-9-4-10-16-21)23(20-13-7-3-8-14-20)25-17-19-11-5-2-6-12-19/h2-16,26H,17H2,1H3/b25-23+
InChIKeyCCDILKYHZPYALV-WJTDDFOZSA-N
MW367.45 g/mol
LogP4.51
Rot. Bonds5

About 4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one

4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 135927007) has the molecular formula C24H21N3O and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID135927007
Molecular FormulaC24H21N3O
Molecular Weight367.45 g/mol
Exact Mass367.17
IUPAC Name4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3O/c1-18-22(24(28)27(26-18)21-15-9-4-10-16-21)23(20-13-7-3-8-14-20)25-17-19-11-5-2-6-12-19/h2-16,26H,17H2,1H3/b25-23+
InChIKeyCCDILKYHZPYALV-WJTDDFOZSA-N
XLogP4.51
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 135927007) is 4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/Cc1ccccc1)c1ccccc1.
What is the InChIKey of 4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is CCDILKYHZPYALV-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H21N3O/c1-18-22(24(28)27(26-18)21-15-9-4-10-16-21)23(20-13-7-3-8-14-20)25-17-19-11-5-2-6-12-19/h2-16,26H,17H2,1H3/b25-23+.
What are the key properties of 4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 367.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-benzyl-C-phenylcarbonimidoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 135927007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).